TiCrO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-755596 · Space group: I-4m2 (#119)
Basic Information
Formula
TiCrO4
MP-ID
mp-755596
Elements
3
Sites
6
Density
3.9656
g/cm³
Volume
68.61
ų
Cell a
5.5600
Å
Cell b
5.5600
Å
Cell c
5.5600
Å
α Angle
140.62
°
β Angle
140.62
°
γ Angle
56.91
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.46 | 3.4985 | 100.0 | (1,0,0) |
| 36.54 | 2.4588 | 7.1 | (2,1,-1) |
| 36.77 | 2.4441 | 21.4 | (2,2,-2) |
| 38.66 | 2.3292 | 8.8 | (1,1,0) |
| 48.60 | 1.8733 | 27.4 | (1,-1,1) |
| 52.81 | 1.7334 | 20.0 | (3,2,-2) |
| 55.66 | 1.6514 | 18.2 | (1,0,1) |
| 62.31 | 1.4901 | 3.3 | (2,1,0) |
| 62.46 | 1.4868 | 14.4 | (3,1,-1) |
| 67.48 | 1.3879 | 7.6 | (3,3,-2) |
| 71.18 | 1.3246 | 7.0 | (0,0,2) |
| 74.59 | 1.2723 | 11.7 | (3,2,-1) |
| 76.97 | 1.2388 | 3.0 | (2,-1,1) |
| 82.90 | 1.1646 | 5.7 | (2,2,0) |
| 84.06 | 1.1514 | 2.4 | (2,0,1) |
Energy Properties
Formation Energy/atom
-2.70324
eV/atom
Energy/atom
-8.92664
eV/atom
Energy above Hull
0.0746
eV/atom
Uncorrected Energy
-8.1355
eV/atom
Volume/atom
11.44
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.029150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.0582
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.041%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8681
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-89.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.576
Family
O-rich Multi-Component
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-755596
Reference Citation
The crystal structure and related material properties of TiCrO4 were obtained from the Materials Project database (MP-ID: mp-755596, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55996244
_cell_length_b 5.55996244
_cell_length_c 5.55996244
_cell_angle_alpha 140.62099266
_cell_angle_beta 140.62099266
_cell_angle_gamma 56.91161261
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrO4
_chemical_formula_sum 'Ti1 Cr1 O4'
_cell_volume 68.61459956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.96059800 0.46059800 0.50000000 1.0
O O3 1 0.79763800 0.79763800 0.00000000 1.0
O O4 1 0.53940200 0.03940200 0.50000000 1.0
O O5 1 0.20236200 0.20236200 0.00000000 1.0
